Ethyl 4-oxo-1-piperidinecarboxylate

HCID 34767CAS 29976-53-2

Substructure search Find similar structures

Basic information

Standard SMILES: CCOC(=O)N1CCC(=O)CC1
InChIKey: LUBGFMZTGFXIIN-UHFFFAOYSA-N
Molecular formula: C8H13NO3
Average molar mass: 171.19 g/mol
Monoisotopic mass: 171.08954328

Names & identifiers

Preferred name: Ethyl 4-oxo-1-piperidinecarboxylate
IUPAC: ethyl 4-oxopiperidine-1-carboxylate
English name: N-Carbethoxy-4-piperidone
Molecular formula: C8H13NO3
Molecular weight: 171.19

Names & synonyms

N-Carbethoxy-4-piperidone29976-53-2Ethyl 4-oxopiperidine-1-carboxylateEthyl 4-oxo-1-piperidinecarboxylate1-Carbethoxy-4-piperidoneN-Carboethoxy-4-piperidone4-Oxo-1-piperidinecarboxylic acid ethyl ester1-(Ethoxycarbonyl)-4-piperidoneN-Ethoxycarbonyl-4-piperidone1-Ethoxycarbonyl-4-piperidinoneDTXSID0057704UNII-7H5JX1S259

Show more names

1-ETHOXYCARBONYL-4-PIPERIDONELoratadine EP IMpurity HLUBE-007AURORA KA-3057N-Carbethoxypiperidonecarbethoxy-4-piperidone

N-Ethoxycarbonyl-4-piperidinone7H5JX1S259EINECS 249-984-5NSC-139022n-carbethoxy-4-piperidinoneDTXCID8031493NSC 1390221-(CARBOETHOXY)-4-PIPERIDINONE

Database identifiers

CAS: 29976-53-2
PubChem CID: 34767
DTXSID: DTXSID0057704
UNII: 7H5JX1S259
EC Number: 249-984-5
Nikkaji: J27.978A

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 46.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 181

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Boiling point: 95 · 95-98 °C (1 mmHg)
Density: 1.135 g/mL · 1.135 g/mL at 25 °C (lit.)
vapor pressure: 0.2 · 0.2-0.37Pa at 20-25℃
refractive index: 20 · n20/D 1.475(lit.)
Flash point: 190 °F · 190 °F
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Liquid
pka: -1.59 · -1.59±0.20(Predicted)
color: Clear colorless to pale yellow
PH: 4.6 · 4.6 (H2O, 20℃)(saturated solution)
Water Solubility: slightly soluble
BRN: 640967 · 640967
InChI: 1S/C8H13NO3/c1-2-12-8(11)9-5-3-7(10)4-6-9/h2-6H2,1H3
InChIKey: LUBGFMZTGFXIIN-UHFFFAOYSA-N
SMILES: CCOC(=O)N1CCC(=O)CC1
LogP: 0 at · 0 at 20℃ and pH6.5-6.7
CAS DataBase Reference: 29976 · 29976-53-2(CAS DataBase Reference)
FDA UNII: 7 H5JX1S259 · 7H5JX1S259
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
Hazard Codes: Xn,Xi
Risk Statements: 36 · 36/38-22-36/37/38-20/21/22
Safety Statements: 23 · 23-24/25-37/39-26-36
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29333999 · 29333999
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 · Eye Irrit. 2
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 30.8% (4 of 13) of reports.

Danger

H302 (46.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 13 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Status: Active Update: 27-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/21330

Ethyl 4-oxopiperidine-1-carboxylate: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (46.2%)

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
hs_code: 29333999
risk_code: 36/38-22-36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 23-24/25-37/39-26-36
hazard_class: IRRITANT
Storage Class: 10 - Combustible liquids
Hazard statements: H319
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2
Precautionary statements: P264-P280-P305+P351+P338-P337+P313

Chemistry & industry

Applications · 2 items

UsesEthyl 4-oxo-1-piperidinecarboxylate (1-carbethoxy-4-piperidone) was used to prepare tertiary alcohols.

UsesN-Carbethoxy-4-piperidone (Loratadine EP Impurity H) is used in the preparation of 3-hydrazinopyridazines as antihypertensive agents as well as γ-carboline derivatives as potential serotonergic agents. It is also an impurity of Loratadine (L469575).